Theoretical study of boron nitride nanotubes with defects in nitrogen-rich synthesis

The Journal of Physical Chemistry. B
Hong Seok Kang

Abstract

On the basis of calculations using the density functional theory, it is shown that BNNT synthesis could produce tubes deprived of one (B1 hole) or two (B2 hole) boron atoms under the condition where nitrogen atoms exist in excess throughout this study. The relative populations of various isomers of defective tubes will depend on the chirality of the tube. Interestingly, calculations show that B2 holes are much more favored than B1 holes, particularly in armchair tubes. Electronic properties are modified in such a way that the band gap is decreased through the introduction of defect states inside the gap. Magnetic properties will also be dependent on the chirality. The majority of armchair tubes with B2 holes will be nonmagnetic, while the majority of zigzag tubes with defects will exhibit magnetism. Contrary to the case of defect-free BNNT, the defective tubes are expected to be easily subject to reduction by accommodating excess electrons in the presence of Li atoms. In addition, the defect sites will show a higher affinity toward hydrogenation than the defect-free sites.

References

Feb 15, 1996·Physical Review. B, Condensed Matter·A RubioS G Louie
Oct 15, 1996·Physical Review. B, Condensed Matter·G Kresse, J Furthmüller
Jan 1, 1993·Physical Review. B, Condensed Matter·G Kresse, J Hafner
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Sep 6, 2000·Physical Review Letters·P KralD Tomanek
Apr 6, 2001·Physical Review Letters·E Bengu, L D Marks
Nov 17, 2001·Science·S A WolfD M Treger
Jun 27, 2002·Journal of the American Chemical Society·Renzhi MaDehai Wu
Dec 6, 2002·Journal of the American Chemical Society·Chengchun TangDmitri Golberg
Oct 8, 2004·Journal of the American Chemical Society·Xianwei Sha, Bret Jackson
Mar 29, 2005·Nano Letters·Jussane RossatoR Mota
May 5, 2005·Journal of the American Chemical Society·Chengchun TangDmitri Golberg
Jul 21, 2006·The Journal of Physical Chemistry. B·Hyun Chul ChoiHyun-Joon Shin

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Citations

Apr 10, 2010·Journal of Molecular Modeling·Mahmoud Mirzaei
Feb 12, 2013·Journal of Molecular Modeling·Ernesto Chigo Anota, Gregorio H Cocoletzi
Oct 25, 2006·Annual Review of Physical Chemistry·Steven L MielkeGeorge C Schatz
Nov 6, 2007·The Journal of Chemical Physics·Shuanglin HuJinlong Yang
Mar 6, 2007·Journal of Computational Chemistry·Jin Qiang Hou, Hong Seok Kang
Dec 23, 2006·Journal of Computational Chemistry·Hong Seok Kang
Oct 11, 2008·Journal of Computational Chemistry·Guohua GaoHong Seok Kang
Jul 16, 2008·Nano Letters·Veronica Barone, Juan E Peralta
Nov 23, 2017·Langmuir : the ACS Journal of Surfaces and Colloids·Olga KleinermanYeshayahu Talmon
Jan 25, 2007·Journal of the American Chemical Society·Shin Young KimHong Seok Kang
Jan 27, 2007·The Journal of Physical Chemistry. a·Jin Qiang Hou, Hong Seok Kang
Aug 18, 2006·The Journal of Physical Chemistry. B·Wei AnX C Zeng

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